dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate

C19H27NO6S — CID 53301226

IUPACdimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCCN(S(=O)(=O)c2ccc(C)cc2)CCC1
InChIInChI=1S/C19H27NO6S/c1-15-7-9-16(10-8-15)27(23,24)20-13-5-4-11-19(12-6-14-20,17(21)25-2)18(22)26-3/h7-10H,4-6,11-14H2,1-3H3
InChIKeySOIXRIXRMZXROI-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.28
Rot. Bonds4

About dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate

dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate (PubChem CID 53301226) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate
PubChem CID53301226
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Namedimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCCN(S(=O)(=O)c2ccc(C)cc2)CCC1
InChIInChI=1S/C19H27NO6S/c1-15-7-9-16(10-8-15)27(23,24)20-13-5-4-11-19(12-6-14-20,17(21)25-2)18(22)26-3/h7-10H,4-6,11-14H2,1-3H3
InChIKeySOIXRIXRMZXROI-UHFFFAOYSA-N
XLogP2.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate (CID 53301226) is dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)CCCCN(S(=O)(=O)c2ccc(C)cc2)CCC1.
What is the InChIKey of dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate?
The InChIKey is SOIXRIXRMZXROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-15-7-9-16(10-8-15)27(23,24)20-13-5-4-11-19(12-6-14-20,17(21)25-2)18(22)26-3/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate?
dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate has a molecular weight of 397.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methylphenyl)sulfonylazonane-5,5-dicarboxylate is sourced from PubChem (CID 53301226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).